Structure Data of Free Polyatomic Molecules
144
Cl2Ga2H4
ED, ab initio
calculations
rg
Ga–Cl
Ga–H
Ga…Ga
Di-µ-chloro-bis[dihydridogallium(III)]
Di-µ-chloro-tetrahydrodigallium
a
Å )
2.352(2)
1.547(20)
3.290(14)
a
deg )
θα
Cl–Ga–Cl 89.7(5)
H–Ga–H 135.1 b)
D2h assumed
H
H
Cl
Ga
Ga
Cl
H
H
It was assumed that trans-H(Cl)Ga(µ-Cl)2Ga(Cl)H was also present in the vapor. The mole
fractions of H2Ga(µ-Cl)2GaH2 and trans-H(Cl)Ga(µ-Cl)2Ga(Cl)H were found to be 91(3)
and 9%, respectively. Differences in the structural parameters between these molecules were
assumed at the values from MP2/6-311G(d) calculations. A dynamic model was used to
describe the low-frequency ring puckering mode of H2Ga(µ-Cl)2GaH2 molecule. The
differences in the bond lengths and bond angles between the different pseudoconformers
were constrained to the values from MP2/6-311G(d) calculations.
The nozzle temperature was 48…58 °C.
a
) Estimated standard errors including a systematic error.
) Assumed at the value from MP2/6-311G(d) calculations.
b
Johnsen, E., Downs, A.J., Greene, T.M., Souter, P.F., Aarset, K., Page, E.M., Rice, D.A.,
Richardson, A.N., Brain, P.T., Rankin, D.W.H., Pulham, C.R.: Inorg. Chem. 39 (2000)
719.
Replaces II/25A(2, 316)
Landolt-Börnstein
New Series II/28A